[gmx-users] the atomic charges in ligand

Yang Ye leafyoung at yahoo.com
Wed Jul 11 11:24:55 CEST 2007

They use Gaussian primarily. A good example is AMBER, which is 
considered as quite convenient.

Check its Tutorial and Example section.

After obtaining topology in AMBER format, we use ambconv (available from 
GROMACS' website) to convert to GROMACS' format.

Yang Ye

On 7/11/2007 4:55 PM, Rui Li wrote:
> Dear all,
> In some papers, authors often said that the atomic charges in ligand were derived
> from the electrostatic potential that was determined by QM calculation. Who can
> tell me the detail of this calculation?
> If I know the atomic charges, Can I use them in my top file?
> Any reply is appreciated
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